3VP
Summary
Name: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
Formula: | C14 H15 F3 N2 O S |
Formal charge: | 0 |
Formula weight: | 316.342 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
OpenEye OEToolkits | 1.9.2 | (4aR,6R,8aS)-8a-[2,4-bis(fluoranyl)phenyl]-6-(fluoranylmethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1ccc(c(F)c1)C32N=C(SCC3CC(OC2)CF)N |
InChI | InChI | 1.03 | InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1 |
InChIKey | InChI | 1.03 | HUZWRILIHNBINL-HNXYLICVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3ccc(F)cc3F |
SMILES | CACTVS | 3.385 | NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3ccc(F)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)CF |